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L-Glucitol

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: L-Glucitol
IUPAC Name: (2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol
Molecular Formula: C6H14O6
SMILES: C([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O
Inchi: 1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1
Inchi Key: FBPFZTCFMRRESA-FSIIMWSLSA-N
Cas No: 6706-59-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 82170
Zinc: ZINC13545678
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.17
Mass (g/mol) 182.079
Molar Refractivity 37.93
Net Charge
HBD 6
HBA 6
Rt Bonds 5
Rings
TPSA 121.38
Hetero Atoms 6
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -3.585
iLOGP -2.84
XLOGP3 -3.10
WLOGP -3.59
MLOGP -2.77
ESOL Log S 1.31
ESOL Solubility (mg/ml) 3750
ESOL Solubility (mol/l) 20.6
ESOL Class: esol_class Highly soluble
Ali Log S 1.12
Ali Solubility (mg/ml) 2380
Ali Solubility (mol/l) 13.1
Ali Class Highly soluble
Silicos-IT LogSw 2.57
Silicos-IT Solubility (mg/ml) 67100
Silicos-IT Solubility (mol/l) 368
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.61
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.064
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 0.481
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0